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Compound Detail

CHEMBL3318112

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COc1cc(C(=O)c2ccn(-c3ccc(C)cc3)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318112
Phase Preclinical
Structure Type MOL
InChI Key OSNYDMOYGAFHEM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.04
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO4
MW 351.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.54 7.54 29.0 1
K562
CHEMBL385
 IC50 7.52 7.52 30.0 1
Tubulin
CHEMBL2095182
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 29.0 nM 7.54 Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based ligh... 25025991
K562 IC50 = 30.0 nM 7.52 Cytotoxicity against human K562 cells assessed as growth inhibition after 96 hrs... 25025991
Tubulin IC50 = 900.0 nM 6.05 Inhibition of tubulin (unknown origin) polymerization incubated 15 mins prior to... 25025991

Literature References

PubMed DOI Target Context # Activities
25025991 10.1021/jm500561a K562 2
25025991 10.1021/jm500561a Tubulin 2
25025991 10.1021/jm500561a MCF7 1

Data from ChEMBL 36 via Core Engine